@MOLECULE 91810691 59 62 1 SMALL USER_CHARGES @ATOM 1 S1 2.9059 2.8374 -0.5474 S.3 1 noname -0.0633 2 F1 5.4595 9.5118 -1.6313 F 1 noname -0.1684 3 F2 3.9105 8.9926 -3.1622 F 1 noname -0.1684 4 F3 6.0572 9.1936 -3.7653 F 1 noname -0.1684 5 O1 -4.6478 -2.6209 -0.3266 O.3 1 noname -0.3328 6 O2 -2.6091 -1.9784 0.5778 O.3 1 noname -0.2503 7 O3 -4.0555 -0.4858 -3.8608 O.3 1 noname -0.3873 8 O4 -5.9078 -2.8673 -3.4049 O.3 1 noname -0.3869 9 O5 -3.4367 0.6785 -1.3054 O.3 1 noname -0.3849 10 O6 -2.8809 -5.1117 -0.4379 O.3 1 noname -0.2098 11 O7 -2.2379 -4.0668 -2.3266 O.2 1 noname -0.2442 12 O8 5.1659 6.5514 -3.6629 O.3 1 noname -0.2664 13 N1 1.2122 0.6915 -0.6222 N.3 1 noname -0.0244 14 N2 0.9242 2.0751 1.1300 N.2 1 noname -0.2162 15 N3 5.8243 2.5795 -2.8999 N.2 1 noname -0.2617 16 C1 -4.4757 -1.0693 -2.6281 C.3 1 noname 0.1139 17 C2 -4.6272 -2.6099 -2.8211 C.3 1 noname 0.1186 18 C3 -3.4540 -0.7352 -1.5219 C.3 1 noname 0.1338 19 C4 -4.4426 -3.4510 -1.5036 C.3 1 noname 0.1743 20 C5 -3.7596 -1.4785 -0.1717 C.3 1 noname 0.1928 21 C6 -3.1056 -4.2396 -1.4436 C.2 1 noname 0.1515 22 C7 -1.6711 -1.0380 0.8725 C.2 1 noname 0.0169 23 C8 -0.5809 -0.9012 -0.0423 C.2 1 noname 0.0007 24 C9 -1.8439 -0.1861 2.0118 C.2 1 noname -0.0070 25 C10 0.2190 0.2308 0.1473 C.2 1 noname -0.0479 26 C11 0.0260 1.1002 1.2342 C.2 1 noname 0.0047 27 C12 -0.9785 0.9160 2.2263 C.2 1 noname 0.0010 28 C13 1.6159 1.8108 0.0020 C.2 1 noname -0.0114 29 C14 3.4948 2.2008 -2.1676 C.3 1 noname 0.0436 30 C15 4.5501 3.0790 -2.6807 C.2 1 noname 0.0088 31 C16 4.2688 4.4604 -2.9523 C.2 1 noname 0.0129 32 C17 5.3590 5.2389 -3.4131 C.2 1 noname 0.0126 33 C18 2.9375 5.0295 -2.7645 C.3 1 noname 0.0206 34 C19 6.6440 4.6836 -3.6198 C.2 1 noname 0.0019 35 C20 6.8906 3.3092 -3.3633 C.2 1 noname -0.0038 36 C21 5.4266 7.3008 -2.4853 C.3 1 noname 0.1490 37 C22 5.2078 8.7883 -2.7684 C.3 1 noname 0.4120 38 H1 -5.4345 -0.6258 -2.3568 H 1 noname 0.0658 39 H2 -3.8990 -2.9054 -3.5796 H 1 noname 0.0662 40 H3 -2.4759 -1.0248 -1.9081 H 1 noname 0.0682 41 H4 -5.2206 -4.2327 -1.4818 H 1 noname 0.0743 42 H5 -4.3111 -0.7782 0.4568 H 1 noname 0.0956 43 H6 -4.7246 -0.6679 -4.5532 H 1 noname 0.2106 44 H7 -5.9692 -2.4130 -4.2711 H 1 noname 0.2107 45 H8 -3.1819 1.1330 -2.1354 H 1 noname 0.2108 46 H9 -0.3993 -1.5808 -0.7809 H 1 noname 0.0670 47 H10 -2.5963 -0.3745 2.6742 H 1 noname 0.0650 48 H11 -1.9664 -5.2739 -0.1252 H 1 noname 0.2214 49 H12 -1.0689 1.5328 3.0336 H 1 noname 0.0646 50 H13 1.5603 0.3063 -1.4416 H 1 noname 0.1548 51 H14 2.6644 2.1798 -2.8733 H 1 noname 0.0451 52 H15 3.8617 1.1842 -2.0257 H 1 noname 0.0451 53 H16 2.5727 5.4215 -3.7139 H 1 noname 0.0281 54 H17 2.2587 4.2555 -2.4062 H 1 noname 0.0281 55 H18 2.9870 5.8363 -2.0333 H 1 noname 0.0281 56 H19 7.4017 5.2775 -3.9568 H 1 noname 0.0666 57 H20 7.8073 2.8882 -3.5146 H 1 noname 0.0840 58 H21 4.7513 6.9786 -1.6927 H 1 noname 0.0667 59 H22 6.4580 7.1384 -2.1722 H 1 noname 0.0667 @BOND 1 1 28 1 2 1 29 1 3 2 37 1 4 3 37 1 5 4 37 1 6 5 19 1 7 5 20 1 8 20 6 1 9 6 22 1 10 16 7 1 11 7 43 1 12 17 8 1 13 8 44 1 14 18 9 1 15 9 45 1 16 10 21 1 17 10 48 1 18 11 21 2 19 12 32 1 20 12 36 1 21 13 25 1 22 13 28 1 23 13 50 1 24 14 26 1 25 14 28 2 26 15 30 2 27 15 35 1 28 16 17 1 29 16 18 1 30 16 38 1 31 17 19 1 32 17 39 1 33 18 20 1 34 18 40 1 35 19 21 1 36 19 41 1 37 20 42 1 38 22 23 2 39 22 24 1 40 23 25 1 41 23 46 1 42 24 27 2 43 24 47 1 44 25 26 2 45 26 27 1 46 27 49 1 47 29 30 1 48 29 51 1 49 29 52 1 50 30 31 1 51 31 32 2 52 31 33 1 53 32 34 1 54 33 53 1 55 33 54 1 56 33 55 1 57 34 35 2 58 34 56 1 59 35 57 1 60 36 37 1 61 36 58 1 62 36 59 1 @SUBSTRUCTURE 1 noname 1